[CP2K-user] Segmentation fault with Hirshfeld CDFT

Chris Ahart uca... at ucl.ac.uk
Tue Mar 31 16:21:31 UTC 2020

This bug has now been fixed in the latest development version of CP2K. See 

On Thursday, 19 March 2020 18:31:58 UTC, Chris Ahart wrote:
> Dear all,
> When performing CDFT with Hirshfeld I am getting the following error: 
> "Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference." This appears to be an issue reported previously (
> https://github.com/cp2k/cp2k/issues/560), however I am encountering it 
> again in CP2K 7.1. This error occurs on both my local machine and on a 
> cluster.
> I have found this error to be sensitive to the system and to the atoms 
> included in &ATOM_GROUP, as for certain combinations of atoms CP2K runs 
> while with other combinations it crashes. Becke constraint runs in all 
> cases, so this is isolated to Hirshfeld. I have attached two example input 
> and output files, one with an atom combination that runs while another 
> which fails. I have confirmed that Hirshfeld runs for the input files 
> included in the CP2K CDFT tutorial.
> Any guidance or insight to resolve this problem would be greatly 
> appreciated.
> Thank you for your help and time.
> Regards,
> Chris
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